[Ifeffit] FMS + SCF Card

[s440697 at stud.uni-goettingen.de]

Hello,
I have some questions concerning the FMS and SCF Card in XANES-Calculations.

I have always used the same value for lfms1 (SCF-Card) and lfms2
(FMS-Card). Does it make sense to use different values in the same
feff.inp (for example lfms1 = 0 and lfms2 = 1)? I don't think so.

There is the lfms2 parameter in the FMS-Card and the description in the
FEFF manual for lfms2 = 0 (appropriate for solids): "With the default
value of 0, the FMS is calculated for a cluster of size rfms around each
representative unique potential." My question is, what does it mean "each
representative unique potential"? Every potential, which is defined in the
POTENTIAL Card? I.e. with 4 potentials in the POTENTIAL Card, the FMS is
done for each of these 4 potentials? Or does it mean, the FMS is done for
really every potential of every atom?

Thanks for your help and time.

sincerely yours,
Eckhard



---------------------------------
Eckhard Bosman
e.bosman at stud.uni-goettingen.de
+49 (0)551-39-14441
Raum: E0.104
Institut für Röntgenphysik
Friedrich-Hund-Platz 1
37077 Göttingen
Germany